ChemSpider 2D Image | 1-(2-Amino-2-oxoethyl)-4-[2-({(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl}sulfanyl)-1,3-thiazol-4-yl]pyridinium | C20H21N4O5S2

1-(2-Amino-2-oxoethyl)-4-[2-({(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl}sulfanyl)-1,3-thiazol-4-yl]pyridinium

  • Molecular FormulaC20H21N4O5S2
  • Average mass461.534 Da
  • Monoisotopic mass461.094788 Da
  • ChemSpider ID8066121
  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(2-Amino-2-oxoethyl)-4-[2-({(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl}sulfanyl)-1,3-thiazol-4-yl]pyridinium [ACD/IUPAC Name]
1-(2-Amino-2-oxoethyl)-4-[2-({(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl}sulfanyl)-1,3-thiazol-4-yl]pyridinium [German] [ACD/IUPAC Name]
1-(2-Amino-2-oxoéthyl)-4-[2-({(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyéthyl]-4-méthyl-7-oxo-1-azabicyclo[3.2.0]hept-2-én-3-yl}sulfanyl)-1,3-thiazol-4-yl]pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-(2-amino-2-oxoethyl)-4-[2-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]thio]-4-thiazolyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -5.09
ACD/LogD (pH 5.5): -3.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-022  (Modified Grain method)
    Subcooled liquid VP: 2.42E-018 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  50.38
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -25.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1795
   Biowin2 (Non-Linear Model)     :   0.9734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5954  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1077  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0126
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6379
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.23E-016 Pa (2.42E-018 mm Hg)
  Log Koa (Koawin est  ): 25.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+009 
       Octanol/air (Koa) model:  1.26E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.2935 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.133 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1297
      Log Koc:  3.113 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.089E+024  hours   (8.706E+022 days)
    Half-Life from Model Lake : 2.279E+025  hours   (9.497E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.42e-009       1.07         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr




                    

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